6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine

C21H27ClN4 — CID 18001362

IUPAC6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine
SMILESCCCCCCCn1c(CC)nc2c(-c3ccc(Cl)cc3C)ncnc21
InChIInChI=1S/C21H27ClN4/c1-4-6-7-8-9-12-26-18(5-2)25-20-19(23-14-24-21(20)26)17-11-10-16(22)13-15(17)3/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyJGNUBHNEJDAWRY-UHFFFAOYSA-N
MW370.93 g/mol
LogP5.99
Rot. Bonds8

About 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine

6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine (PubChem CID 18001362) has the molecular formula C21H27ClN4 and a molecular weight of 370.93 g/mol. Its IUPAC name is 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine.

Molecular Properties

Compound Name6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine
PubChem CID18001362
Molecular FormulaC21H27ClN4
Molecular Weight370.93 g/mol
Exact Mass370.19
IUPAC Name6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine
SMILESCCCCCCCn1c(CC)nc2c(-c3ccc(Cl)cc3C)ncnc21
InChIInChI=1S/C21H27ClN4/c1-4-6-7-8-9-12-26-18(5-2)25-20-19(23-14-24-21(20)26)17-11-10-16(22)13-15(17)3/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyJGNUBHNEJDAWRY-UHFFFAOYSA-N
XLogP5.99
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.93
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine?
The IUPAC name of 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine (CID 18001362) is 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine.
What is the SMILES notation for 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine?
The canonical SMILES for 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine is CCCCCCCn1c(CC)nc2c(-c3ccc(Cl)cc3C)ncnc21.
What is the InChIKey of 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine?
The InChIKey is JGNUBHNEJDAWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4/c1-4-6-7-8-9-12-26-18(5-2)25-20-19(23-14-24-21(20)26)17-11-10-16(22)13-15(17)3/h10-11,13-14H,4-9,12H2,1-3H3.
What are the key properties of 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine?
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine has a molecular weight of 370.93 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine is sourced from PubChem (CID 18001362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).